General Information of the Compound
Compound ID
CP0392595
Compound Name
[4-(3,5-dichlorophenyl)-3-hydroxy-5-methoxyphenyl]-(4-methylphenyl)methanone
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Structure
Formula
C21H16Cl2O3
Molecular Weight
387.262
Canonical SMILES
COc1cc(cc(O)c1-c1cc(Cl)cc(Cl)c1)C(=O)c1ccc(C)cc1
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InChI
InChI=1S/C21H16Cl2O3/c1-12-3-5-13(6-4-12)21(25)15-9-18(24)20(19(10-15)26-2)14-7-16(22)11-17(23)8-14/h3-11,24H,1-2H3
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InChIKey
YKZWHKWGSHQUSU-UHFFFAOYSA-N
Physicochemical Property
logP
5.91402
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 122186221
ChEMBL ID
CHEMBL3605048
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 5000 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS